1-[(1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-en-1-yl]ethanone

C12H18O2 — CID 130648203

IUPAC1-[(1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(C)=O
InChIInChI=1S/C12H18O2/c1-7-5-11(9(3)13)12(10(4)14)6-8(7)2/h11-12H,5-6H2,1-4H3/t11-,12-/m0/s1
InChIKeySTUCCYPABJMCOI-RYUDHWBXSA-N
MW194.27 g/mol
LogP2.53
Rot. Bonds2

About 1-[(1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-en-1-yl]ethanone

1-[(1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-en-1-yl]ethanone (PubChem CID 130648203) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-[(1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-en-1-yl]ethanone
PubChem CID130648203
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-[(1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(C)=O
InChIInChI=1S/C12H18O2/c1-7-5-11(9(3)13)12(10(4)14)6-8(7)2/h11-12H,5-6H2,1-4H3/t11-,12-/m0/s1
InChIKeySTUCCYPABJMCOI-RYUDHWBXSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-acetyl-3,4-dimethylcyclohex-3-ene-1-carbonitrile
CID 15937022
1-(2-acetyl-4-methylidenecyclopentyl)ethanone
CID 13218158
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
2-acetyl-4-oxocyclopentane-1-carboxylic acid
CID 123330818
1-(3,4-dimethyl-6-methylidenecyclohex-3-en-1-yl)ethanone
CID 13094732
1-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]ethanone
CID 58114065
(1R,6R)-6-[amino(carboxy)methyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 10331319
(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 36691021
1-(2,5-dihydroxy-3,4-dimethylcyclohex-3-en-1-yl)ethanone
CID 130152237
(1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 744231
(1R,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 842083
1-(2,3,4-triacetylcyclopentyl)ethanone
CID 20647725

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-en-1-yl]ethanone (CID 130648203) is 1-[(1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-en-1-yl]ethanone is CC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(C)=O.
What is the InChIKey of 1-[(1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-en-1-yl]ethanone?
The InChIKey is STUCCYPABJMCOI-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H18O2/c1-7-5-11(9(3)13)12(10(4)14)6-8(7)2/h11-12H,5-6H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of 1-[(1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-en-1-yl]ethanone?
1-[(1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-en-1-yl]ethanone has a molecular weight of 194.27 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 130648203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).